publication string | equation string | reaction_energy float64 | miller_index list | sites string | other_structure list | other_structure_energy list | reactant_slab list | reactant_slab_energy list | product_slab list | product_slab_energy list | reactant_molecule list | reactant_molecule_energy list | product_molecule list | product_molecule_energy list | reactant_adslab list | reactant_adslab_energy list | product_adslab list | product_adslab_energy list | reactant_other list | reactant_other_energy list | product_other list | product_other_energy list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.523298 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9454053623296916,
1.9454053623296916,
0
],
[
1.9454053623296916,
0,
1.9651519609322863
],
[
0,
1.9454053623296916,
1.96515196... | [
-8497.486637705066
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.751272205300993,
0,
9.999999292331042
],
[
1.3756361026504964,
2.398780730245722,
9.999999292331042
],
[
-1.3756361026504964,... | [
-25483.90418952954
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.340835188735379,
0.8168547305988273,
9.99999928070208
],
[
4.1060699930482825,
0.8168547305988273,
9.99999928070208
],
[
2.7095250918774365,
3.203523061701706,
9.999999280702... | [
-25500.886354735823
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.428851 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9580130614374838,
1.9580130614374838,
0
],
[
1.9580130614374838,
0,
1.9619933611558105
],
[
0,
1.9580130614374838,
1.96199336... | [
-8800.585833313577
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7690128040455457,
0,
9.999999292331042
],
[
1.3845064020227729,
2.401315730066328,
9.999999292331042
],
[
-1.3845064020227729... | [
-26392.814615914747
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.3774076528010384,
0.8039843624000514,
9.999999482880412
],
[
4.1492619566455,
0.8039843624000514,
9.999999482880412
],
[
2.7604950549242293,
3.2028386926405648,
9.99999948288... | [
-26409.70233408117
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.590689 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.978399159994823,
1.978399159994823
],
[
1.978399159994823,
0,
1.978399159994823
],
[
1.978399159994823,
1.978399159994823,
... | [
-8058.091177014581
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.196818303004176,
2.423034228529377,
9.999999292331042
],
[
1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
2.79... | [
-24165.822494821983
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999912983775
],
[
-1.3989394010013942,
2.42303432852937,
9.99999912983775
],
[
1.3989394010013942,
2.42303432852937,
9.99999912983775
],
[
2.79787... | [
-24182.87205160549
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.725897 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.978399159994823,
1.978399159994823
],
[
1.978399159994823,
0,
1.978399159994823
],
[
1.978399159994823,
1.978399159994823,
... | [
-8058.091177014581
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.196818303004176,
2.423034228529377,
9.999999292331042
],
[
1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
2.79... | [
-24165.822494821983
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999912983775
],
[
-1.3989394010013942,
2.42303432852937,
9.99999912983775
],
[
1.3989394010013942,
2.42303432852937,
9.99999912983775
],
[
2.79787... | [
-24444.326246965975
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.771102 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9406684626649073,
1.9406684626649073
],
[
1.9406684626649073,
0,
1.9406684626649073
],
[
1.9406684626649073,
1.9406684626649073,
... | [
-10401.108177331615
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3722598028894266,
2.376823731799551,
9.999999292331042
],
[
1.3722598028894266,
2.376823731799551,
9.999999292331042
],
[
2.... | [
-31194.30237086733
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999218116137
],
[
-1.3722599028894196,
2.376823831799544,
9.999999218116137
],
[
1.3722599028894196,
2.376823831799544,
9.999999218116137
],
[
2.... | [
-31211.53234075855
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | H2(g) + 2* -> 2H* | -1.423235 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.435014027681604,
2.435014027681604
],
[
2.435014027681604,
0,
2.435014027681604
],
[
2.435014027681604,
2.435014027681604,
... | [
-6642.828896349157
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7218149781524903,
2.9822709889539247,
9.999999292331042
],
[
1.7218149781524903,
2.9822709889539247,
9.999999292331042
],
[
... | [
-19924.950522230276
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.7218149781524903,
2.9822709889539247,
9.999999292331042
],
[
1.7218149781524903,
2.9822709889539247,
9.999999292331042
],
[
... | [
-19942.121007492136
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.135846 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.978399159994823,
1.978399159994823
],
[
1.978399159994823,
0,
1.978399159994823
],
[
1.978399159994823,
1.978399159994823,
... | [
-8058.091177014581
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.196818303004176,
2.423034228529377,
9.999999292331042
],
[
1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
2.79... | [
-24165.822494821983
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
2.... | [
-24182.145516227865
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.378292 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.978399159994823,
1.978399159994823
],
[
1.978399159994823,
0,
1.978399159994823
],
[
1.978399159994823,
1.978399159994823,
... | [
-8058.091177014581
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.196818303004176,
2.423034228529377,
9.999999292331042
],
[
1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
2.79... | [
-24165.822494821983
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999912983775
],
[
-1.3989394010013942,
2.42303432852937,
9.99999912983775
],
[
1.3989394010013942,
2.42303432852937,
9.99999912983775
],
[
2.79787... | [
-24443.978641809572
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.666458 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9406684626649073,
1.9406684626649073
],
[
1.9406684626649073,
0,
1.9406684626649073
],
[
1.9406684626649073,
1.9406684626649073,
... | [
-10401.108177331615
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3722598028894266,
2.376823731799551,
9.999999292331042
],
[
1.3722598028894266,
2.376823731799551,
9.999999292331042
],
[
2.... | [
-31194.30237086733
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999218116137
],
[
-1.3722599028894196,
2.376823831799544,
9.999999218116137
],
[
1.3722599028894196,
2.376823831799544,
9.999999218116137
],
[
2.... | [
-31211.427696660754
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.273678 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.978399159994823,
1.978399159994823
],
[
1.978399159994823,
0,
1.978399159994823
],
[
1.978399159994823,
1.978399159994823,
... | [
-8058.091177014581
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.196818303004176,
2.423034228529377,
9.999999292331042
],
[
1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
2.79... | [
-24165.822494821983
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
1.3989394010013942,
2.423034228529377,
9.999999292331042
],
[
2.... | [
-24442.326671620867
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.692063 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9406684626649073,
1.9406684626649073
],
[
1.9406684626649073,
0,
1.9406684626649073
],
[
1.9406684626649073,
1.9406684626649073,
... | [
-10401.108177331615
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3722598028894266,
2.376823731799551,
9.999999292331042
],
[
1.3722598028894266,
2.376823731799551,
9.999999292331042
],
[
2.... | [
-31194.30237086733
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999218116137
],
[
-1.3722599028894196,
2.376823831799544,
9.999999218116137
],
[
1.3722599028894196,
2.376823831799544,
9.999999218116137
],
[
2.... | [
-31472.772288376622
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.558574 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9406684626649073,
1.9406684626649073
],
[
1.9406684626649073,
0,
1.9406684626649073
],
[
1.9406684626649073,
1.9406684626649073,
... | [
-10401.108177331615
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3722598028894266,
2.376823731799551,
9.999999292331042
],
[
1.3722598028894266,
2.376823731799551,
9.999999292331042
],
[
2.... | [
-31194.30237086733
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999218116137
],
[
-1.3722599028894196,
2.376823831799544,
9.999999218116137
],
[
1.3722599028894196,
2.376823831799544,
9.999999218116137
],
[
2.... | [
-31472.638799939818
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.516579 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8648767680284508,
1.8648767680284508,
0
],
[
1.8648767680284508,
0,
1.9136553645765406
],
[
0,
1.8648767680284508,
1.91365536... | [
-13183.076233310561
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.6373622133620502,
0,
9.999999292331042
],
[
1.3186811066810251,
2.323977535539312,
9.999999292331042
],
[
-1.3186811066810251... | [
-39541.055728134
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.904703572392012,
0.8167356644866003,
9.999999456220102
],
[
2.53423266937599,
3.110553502160221,
9.999999456220102
],
[
5.206271480284085,
3.110553502160221,
9.99999945622010... | [
-39558.031174441436
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.750579 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9509896619345082,
1.9509896619345082
],
[
1.9509896619345082,
0,
1.9509896619345082
],
[
1.9509896619345082,
1.9509896619345082,
... | [
-9133.773293897082
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27393.557851586767
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999933087193
],
[
-1.379557902372963,
2.3894643309050148,
9.99999933087193
],
[
1.379557902372963,
2.3894643309050148,
9.99999933087193
],
[
0,
... | [
-27410.767298244104
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.724336 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9509896619345082,
1.9509896619345082
],
[
1.9509896619345082,
0,
1.9509896619345082
],
[
1.9509896619345082,
1.9509896619345082,
... | [
-9133.773293897082
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27393.557851586767
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999933087193
],
[
-1.379557902372963,
2.3894643309050148,
9.99999933087193
],
[
1.379557902372963,
2.3894643309050148,
9.99999933087193
],
[
0,
... | [
-27410.741055177332
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.734295 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.966877360810185,
1.966877360810185
],
[
1.966877360810185,
0,
1.966877360810185
],
[
1.966877360810185,
1.966877360810185,
... | [
-8600.21987443494
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
2.78... | [
-25792.72948916212
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999314105166
],
[
-1.3907924015779323,
2.4089228295279974,
9.999999314105166
],
[
1.3907924015779323,
2.4089228295279974,
9.999999314105166
],
[
... | [
-25809.922651438894
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.245021 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.966877360810185,
1.966877360810185
],
[
1.966877360810185,
0,
1.966877360810185
],
[
1.966877360810185,
1.966877360810185,
... | [
-8600.21987443494
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
2.78... | [
-25792.72948916212
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
2.78... | [
-25808.943335638738
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.514812 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.966877360810185,
1.966877360810185
],
[
1.966877360810185,
0,
1.966877360810185
],
[
1.966877360810185,
1.966877360810185,
... | [
-8600.21987443494
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
2.78... | [
-25792.72948916212
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
2.78... | [
-26068.99253173865
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.137633 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9509896619345082,
1.9509896619345082
],
[
1.9509896619345082,
0,
1.9509896619345082
],
[
1.9509896619345082,
1.9509896619345082,
... | [
-9133.773293897082
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27393.557851586767
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27409.87908602107
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.802 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.966877360810185,
1.966877360810185
],
[
1.966877360810185,
0,
1.966877360810185
],
[
1.966877360810185,
1.966877360810185,
... | [
-8600.21987443494
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
2.78... | [
-25792.72948916212
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999314105166
],
[
-1.3907924015779323,
2.4089228295279974,
9.999999314105166
],
[
1.3907924015779323,
2.4089228295279974,
9.999999314105166
],
[
... | [
-25809.990357171544
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.733648 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.966877360810185,
1.966877360810185
],
[
1.966877360810185,
0,
1.966877360810185
],
[
1.966877360810185,
1.966877360810185,
... | [
-8600.21987443494
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
2.78... | [
-25792.72948916212
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999314105166
],
[
-1.3907924015779323,
2.4089228295279974,
9.999999314105166
],
[
1.3907924015779323,
2.4089228295279974,
9.999999314105166
],
[
... | [
-26071.240991788523
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.650834 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.851345368986026,
1.851345368986026,
0
],
[
1.851345368986026,
0,
2.0580705543567253
],
[
0,
1.851345368986026,
2.058070554356... | [
-9582.03926694491
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.618196914718319,
0,
9.999999292331042
],
[
1.309098507359156,
2.439155527388523,
9.999999292331042
],
[
-1.309098507359156,
... | [
-28738.52297407166
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.95255148133564,
3.284857805498261,
9.999999380931516
],
[
3.7144135689548237,
0.9779184687532086,
9.999999380931516
],
[
0.9461617648554244,
0.9779184687532086,
9.99999938093... | [
-28755.632675904813
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.609068 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9509896619345082,
1.9509896619345082
],
[
1.9509896619345082,
0,
1.9509896619345082
],
[
1.9509896619345082,
1.9509896619345082,
... | [
-9133.773293897082
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27393.557851586767
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999933087193
],
[
-1.379557902372963,
2.3894643309050148,
9.99999933087193
],
[
1.379557902372963,
2.3894643309050148,
9.99999933087193
],
[
0,
... | [
-27671.944774239215
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.692159 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.966877360810185,
1.966877360810185
],
[
1.966877360810185,
0,
1.966877360810185
],
[
1.966877360810185,
1.966877360810185,
... | [
-8600.21987443494
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
1.3907923015779393,
2.40892292952799,
9.999999292331042
],
[
2.78... | [
-25792.72948916212
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999314105166
],
[
-1.3907924015779323,
2.4089228295279974,
9.999999314105166
],
[
1.3907924015779323,
2.4089228295279974,
9.999999314105166
],
[
... | [
-26071.199502591542
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.848975 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.987546359347504,
1.987546359347504
],
[
1.987546359347504,
0,
1.987546359347504
],
[
1.987546359347504,
1.987546359347504,
... | [
-8604.771089272845
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
2.... | [
-25805.643543772858
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999238205648
],
[
-1.4054074005436739,
2.4342373277365685,
9.999999238205648
],
[
1.4054079005436384,
2.4342373277365685,
9.999999238205648
],
[
... | [
-25822.951385977907
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.763974 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.987546359347504,
1.987546359347504
],
[
1.987546359347504,
0,
1.987546359347504
],
[
1.987546359347504,
1.987546359347504,
... | [
-8604.771089272845
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
2.... | [
-25805.643543772858
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999238205648
],
[
-1.4054074005436739,
2.4342373277365685,
9.999999238205648
],
[
1.4054079005436384,
2.4342373277365685,
9.999999238205648
],
[
... | [
-26084.185372670232
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.294259 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.985999659456959,
1.985999659456959
],
[
1.985999659456959,
0,
1.985999659456959
],
[
1.985999659456959,
1.985999659456959,
... | [
-8432.9355328944
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
... | [
-25290.355595659323
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
... | [
-25306.520203953183
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.116956 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.985999659456959,
1.985999659456959
],
[
1.985999659456959,
0,
1.985999659456959
],
[
1.985999659456959,
1.985999659456959,
... | [
-8432.9355328944
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
... | [
-25290.355595659323
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
... | [
-25567.01649451879
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.2971 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9509896619345082,
1.9509896619345082
],
[
1.9509896619345082,
0,
1.9509896619345082
],
[
1.9509896619345082,
1.9509896619345082,
... | [
-9133.773293897082
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27393.557851586767
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27670.03860618699
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.565198 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.987546359347504,
1.987546359347504
],
[
1.987546359347504,
0,
1.987546359347504
],
[
1.987546359347504,
1.987546359347504,
... | [
-8604.771089272845
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
2.... | [
-25805.643543772858
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999238205648
],
[
-1.4054074005436739,
2.4342373277365685,
9.999999238205648
],
[
1.4054079005436384,
2.4342373277365685,
9.999999238205648
],
[
... | [
-25822.667609476186
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.72236 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.987546359347504,
1.987546359347504
],
[
1.987546359347504,
0,
1.987546359347504
],
[
1.987546359347504,
1.987546359347504,
... | [
-8604.771089272845
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
2.... | [
-25805.643543772858
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999238205648
],
[
-1.4054074005436739,
2.4342373277365685,
9.999999238205648
],
[
1.4054079005436384,
2.4342373277365685,
9.999999238205648
],
[
... | [
-26084.143758300892
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 3.195359 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.985999659456959,
1.985999659456959
],
[
1.985999659456959,
0,
1.985999659456959
],
[
1.985999659456959,
1.985999659456959,
... | [
-8432.9355328944
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
... | [
-25290.355595659323
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
1.4043139006210577,
2.4323429278706294,
9.999999292331042
],
[
... | [
-25563.938091070617
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.031854 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9420402625678295,
1.9420402625678295,
0
],
[
1.9420402625678295,
0,
1.9641906610003141
],
[
0,
1.9420402625678295,
1.96419066... | [
-11089.115775195505
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7465147056376664,
0,
9.999999292331042
],
[
1.3732574028188296,
2.396634230397623,
9.999999292331042
],
[
-1.3732574028188296... | [
-33261.18477191801
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.3342035942502406,
0.8182276582979324,
9.999999456891489
],
[
4.096393398778629,
0.8182276582979324,
9.999999456891489
],
[
2.6996679976205566,
3.2012614896580134,
9.999999456... | [
-33277.67549395334
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.60952 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9509896619345082,
1.9509896619345082
],
[
1.9509896619345082,
0,
1.9509896619345082
],
[
1.9509896619345082,
1.9509896619345082,
... | [
-9133.773293897082
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27393.557851586767
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
1.3795580023729557,
2.3894645309050007,
9.999999292331042
],
[
... | [
-27669.726186710497
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.189974 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9420402625678295,
1.9420402625678295,
0
],
[
1.9420402625678295,
0,
1.9641906610003141
],
[
0,
1.9420402625678295,
1.96419066... | [
-11089.115775195505
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7465147056376664,
0,
9.999999292331042
],
[
1.3732574028188296,
2.396634230397623,
9.999999292331042
],
[
-1.3732574028188296... | [
-33261.18477191801
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999456891489
],
[
2.746514805637659,
0,
9.999999456891489
],
[
1.3732574028188296,
2.396634330397616,
9.999999456891489
],
[
-1.3732574028188296,... | [
-33277.833613318486
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.508298 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.987546359347504,
1.987546359347504
],
[
1.987546359347504,
0,
1.987546359347504
],
[
1.987546359347504,
1.987546359347504,
... | [
-8604.771089272845
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
1.4054075005436668,
2.434237227736576,
9.999999292331042
],
[
2.... | [
-25805.643543772858
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999238205648
],
[
-1.4054074005436739,
2.4342373277365685,
9.999999238205648
],
[
1.4054079005436384,
2.4342373277365685,
9.999999238205648
],
[
... | [
-26082.929696286796
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.591272 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9294793634567253,
1.9294793634567253,
0
],
[
1.9294793634567253,
0,
2.0779163529523
],
[
0,
1.9294793634567253,
2.07791635295... | [
-9246.745387286292
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7286935068988174,
0,
9.999999292331042
],
[
1.3643467034494123,
2.4858078240870842,
9.999999292331042
],
[
-1.364346703449412... | [
-27733.012543678688
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.10310297562123,
0.9508941399346907,
9.999999339401159
],
[
3.9387127749539124,
0.9508941399346907,
9.999999339401159
],
[
2.416007382711054,
3.342974970654544,
9.999999339401... | [
-27750.062682921864
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.018186 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9294793634567253,
1.9294793634567253,
0
],
[
1.9294793634567253,
0,
2.0779163529523
],
[
0,
1.9294793634567253,
2.07791635295... | [
-9246.745387286292
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7286935068988174,
0,
9.999999292331042
],
[
1.3643467034494123,
2.4858078240870842,
9.999999292331042
],
[
-1.364346703449412... | [
-27733.012543678688
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.10310297562123,
0.9508941399346907,
9.999999339401159
],
[
3.9387127749539124,
0.9508941399346907,
9.999999339401159
],
[
2.416007382711054,
3.342974970654544,
9.999999339401... | [
-27749.48959689168
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.346149 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0043994581548628,
2.0043994581548628
],
[
2.0043994581548628,
0,
2.0043994581548628
],
[
2.0043994581548628,
2.0043994581548628,
... | [
-7302.196791747282
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
... | [
-21898.435933036006
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
... | [
-21914.54865194197
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.193597 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0043994581548628,
2.0043994581548628
],
[
2.0043994581548628,
0,
2.0043994581548628
],
[
2.0043994581548628,
2.0043994581548628,
... | [
-7302.196791747282
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
... | [
-21898.435933036006
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
... | [
-22175.020191032814
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 3.864277 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0043994581548628,
2.0043994581548628
],
[
2.0043994581548628,
0,
2.0043994581548628
],
[
2.0043994581548628,
2.0043994581548628,
... | [
-7302.196791747282
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
... | [
-21898.435933036006
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
1.4173244997003376,
2.4548779262758975,
9.999999292331042
],
[
... | [
-22171.349511270208
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.666763 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0049549581155515,
2.0049549581155515
],
[
2.0049549581155515,
0,
2.0049549581155515
],
[
2.0049549581155515,
2.0049549581155515,
... | [
-9749.605483999896
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
... | [
-29240.61685740037
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
... | [
-29256.408961577363
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.178849 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0049549581155515,
2.0049549581155515
],
[
2.0049549581155515,
0,
2.0049549581155515
],
[
2.0049549581155515,
2.0049549581155515,
... | [
-9749.605483999896
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
... | [
-29240.61685740037
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
... | [
-29517.215862742723
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 4.140992 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0049549581155515,
2.0049549581155515
],
[
2.0049549581155515,
0,
2.0049549581155515
],
[
2.0049549581155515,
2.0049549581155515,
... | [
-9749.605483999896
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
... | [
-29240.61685740037
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
1.4177171996725477,
2.4555582262277547,
9.999999292331042
],
[
... | [
-29513.25372048697
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.1564 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.896460765793349,
1.896460765793349,
0
],
[
1.896460765793349,
0,
2.324722435486598
],
[
0,
1.896460765793349,
2.3247224354865... | [
-11880.661619532595
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.681952710206519,
0,
9.999999292331042
],
[
1.3409763051032628,
2.6837679100780627,
9.999999292331042
],
[
-1.3409763051032628... | [
-35635.299190428654
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.5962694672993085,
1.2011900812053566,
9.9999994803394
],
[
6.596407254988856,
1.2011900812053566,
9.9999994803394
],
[
4.795025882467032,
3.600325911425949,
9.9999994803394
... | [
-35913.23344558794
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.31835 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.896460765793349,
1.896460765793349,
0
],
[
1.896460765793349,
0,
2.324722435486598
],
[
0,
1.896460765793349,
2.3247224354865... | [
-11880.661619532595
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.681952710206519,
0,
9.999999292331042
],
[
1.3409763051032628,
2.6837679100780627,
9.999999292331042
],
[
-1.3409763051032628... | [
-35635.299190428654
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.5962694672993085,
1.2011900812053566,
9.9999994803394
],
[
6.596407254988856,
1.2011900812053566,
9.9999994803394
],
[
4.795025882467032,
3.600325911425949,
9.9999994803394
... | [
-35912.39539496598
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.235543 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.896460765793349,
1.896460765793349,
0
],
[
1.896460765793349,
0,
2.324722435486598
],
[
0,
1.896460765793349,
2.3247224354865... | [
-11880.661619532595
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.681952710206519,
0,
9.999999292331042
],
[
1.3409763051032628,
2.6837679100780627,
9.999999292331042
],
[
-1.3409763051032628... | [
-35635.299190428654
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.5962694672993085,
1.2011900812053566,
9.9999994803394
],
[
6.596407254988856,
1.2011900812053566,
9.9999994803394
],
[
4.795025882467032,
3.600325911425949,
9.9999994803394
... | [
-35913.3125886734
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.887389 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.952926161797468,
1.952926161797468
],
[
1.952926161797468,
0,
1.952926161797468
],
[
1.952926161797468,
1.952926161797468,
... | [
-11223.906016577395
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3809273022760546,
2.391836330737156,
9.999999292331042
],
[
1.3809273022760546,
2.391836330737156,
9.999999292331042
],
[
2.... | [
-33663.093985980464
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999270772374
],
[
-1.3809274022760476,
2.391836330737156,
9.999999270772374
],
[
1.3809274022760476,
2.391836330737156,
9.999999270772374
],
[
2.... | [
-33680.44024276823
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.683899 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.952926161797468,
1.952926161797468
],
[
1.952926161797468,
0,
1.952926161797468
],
[
1.952926161797468,
1.952926161797468,
... | [
-11223.906016577395
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3809273022760546,
2.391836330737156,
9.999999292331042
],
[
1.3809273022760546,
2.391836330737156,
9.999999292331042
],
[
2.... | [
-33663.093985980464
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999270772374
],
[
-1.3809274022760476,
2.391836330737156,
9.999999270772374
],
[
1.3809274022760476,
2.391836330737156,
9.999999270772374
],
[
2.... | [
-33680.236752502205
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.75409 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.952926161797468,
1.952926161797468
],
[
1.952926161797468,
0,
1.952926161797468
],
[
1.952926161797468,
1.952926161797468,
... | [
-11223.906016577395
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3809273022760546,
2.391836330737156,
9.999999292331042
],
[
1.3809273022760546,
2.391836330737156,
9.999999292331042
],
[
2.... | [
-33663.093985980464
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999270772374
],
[
-1.3809274022760476,
2.391836330737156,
9.999999270772374
],
[
1.3809274022760476,
2.391836330737156,
9.999999270772374
],
[
2.... | [
-33941.625931022936
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.580916 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8321065703474961,
1.8321065703474961,
0
],
[
1.8321065703474961,
0,
2.08595315238356
],
[
0,
1.8321065703474961,
2.0859531523... | [
-14828.502254810226
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.590990016643666,
0,
9.999999292331042
],
[
1.295495008321833,
2.455505626231477,
9.999999292331042
],
[
-1.295495008321833,
... | [
-44478.44396253588
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.8507843405126301,
1.0158762530135301,
9.999999419185107
],
[
3.6270796440428157,
1.0158762530135301,
9.999999419185107
],
[
2.0598107549535776,
3.3074880908432633,
9.99999941... | [
-44495.48374607876
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.950384 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8321065703474961,
1.8321065703474961,
0
],
[
1.8321065703474961,
0,
2.08595315238356
],
[
0,
1.8321065703474961,
2.0859531523... | [
-14828.502254810226
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.590990016643666,
0,
9.999999292331042
],
[
1.295495008321833,
2.455505626231477,
9.999999292331042
],
[
-1.295495008321833,
... | [
-44478.44396253588
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.8507843405126301,
1.0158762530135301,
9.999999419185107
],
[
3.6270796440428157,
1.0158762530135301,
9.999999419185107
],
[
2.0598107549535776,
3.3074880908432633,
9.99999941... | [
-44756.17220112426
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.94503 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.972051360444037,
1.972051360444037
],
[
1.972051360444037,
0,
1.972051360444037
],
[
1.972051360444037,
1.972051360444037,
... | [
-12010.765324272788
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3944509013190316,
2.4152597290795543,
9.999999292331042
],
[
1.3944509013190316,
2.4152597290795543,
9.999999292331042
],
[
... | [
-36024.491395946476
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999938177953
],
[
-1.3944509013190316,
2.415259829079547,
9.99999938177953
],
[
1.3944509013190316,
2.415259829079547,
9.99999938177953
],
[
2.788... | [
-36041.89529311206
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.648232 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.972051360444037,
1.972051360444037
],
[
1.972051360444037,
0,
1.972051360444037
],
[
1.972051360444037,
1.972051360444037,
... | [
-12010.765324272788
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3944509013190316,
2.4152597290795543,
9.999999292331042
],
[
1.3944509013190316,
2.4152597290795543,
9.999999292331042
],
[
... | [
-36024.491395946476
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999938177953
],
[
-1.3944509013190316,
2.415259829079547,
9.99999938177953
],
[
1.3944509013190316,
2.415259829079547,
9.99999938177953
],
[
2.788... | [
-36302.91748231103
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.620832 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8773251671475162,
1.8773251671475162,
0
],
[
1.8773251671475162,
0,
2.1309412491998923
],
[
0,
1.8773251671475162,
2.13094124... | [
-16402.40947393527
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.654918212119666,
0,
9.999999292331042
],
[
1.327459106059833,
2.510617722331365,
9.999999292331042
],
[
-1.327459106059833,
... | [
-49200.932349087685
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.8829493697449096,
1.0347438410962373,
9.999999217227208
],
[
3.7229051687700396,
1.0347438410962373,
9.999999217227208
],
[
2.123917781925421,
3.3817821750036083,
9.999999217... | [
-49218.01204914562
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.719279 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.952926161797468,
1.952926161797468
],
[
1.952926161797468,
0,
1.952926161797468
],
[
1.952926161797468,
1.952926161797468,
... | [
-11223.906016577395
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3809273022760546,
2.391836330737156,
9.999999292331042
],
[
1.3809273022760546,
2.391836330737156,
9.999999292331042
],
[
2.... | [
-33663.093985980464
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999270772374
],
[
-1.3809274022760476,
2.391836330737156,
9.999999270772374
],
[
1.3809274022760476,
2.391836330737156,
9.999999270772374
],
[
2.... | [
-33941.59111990772
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.090295 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8773251671475162,
1.8773251671475162,
0
],
[
1.8773251671475162,
0,
2.1309412491998923
],
[
0,
1.8773251671475162,
2.13094124... | [
-16402.40947393527
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.654918212119666,
0,
9.999999292331042
],
[
1.327459106059833,
2.510617722331365,
9.999999292331042
],
[
-1.327459106059833,
... | [
-49200.932349087685
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.8829493697449096,
1.0347438410962373,
9.999999217227208
],
[
3.7229051687700396,
1.0347438410962373,
9.999999217227208
],
[
2.123917781925421,
3.3817821750036083,
9.999999217... | [
-49217.300921397764
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.297506 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.027182556542573,
2.027182556542573
],
[
2.027182556542573,
0,
2.027182556542573
],
[
2.027182556542573,
2.027182556542573,
... | [
-7292.724654604583
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4334344985602832,
2.4827814243012534,
9.999999292331042
],
[
1.4334344985602832,
2.4827814243012534,
9.999999292331042
],
[
... | [
-21870.943731770658
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999935601321
],
[
-1.43343439856029,
2.4827813243012606,
9.99999935601321
],
[
1.43343439856029,
2.4827813243012606,
9.99999935601321
],
[
2.86686... | [
-22147.424080240977
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.060109 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.027182556542573,
2.027182556542573
],
[
2.027182556542573,
0,
2.027182556542573
],
[
2.027182556542573,
2.027182556542573,
... | [
-7292.724654604583
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4334344985602832,
2.4827814243012534,
9.999999292331042
],
[
1.4334344985602832,
2.4827814243012534,
9.999999292331042
],
[
... | [
-21870.943731770658
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999935601321
],
[
-1.43343439856029,
2.4827813243012606,
9.99999935601321
],
[
1.43343439856029,
2.4827813243012606,
9.99999935601321
],
[
2.86686... | [
-21887.342490213083
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.375342 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.0083564578748376,
2.0083564578748376,
0
],
[
2.0083564578748376,
0,
2.270253139341221
],
[
0,
2.0083564578748376,
2.270253139... | [
-6776.016219735297
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.840244999004664,
0,
9.999999292331042
],
[
1.420122499502332,
2.6778071104998897,
9.999999292331042
],
[
-1.420122499502332,
... | [
-20323.908976003993
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.9610754084829569,
1.0977822098856205,
9.999999324440672
],
[
3.992147693983365,
1.0977822098856205,
9.999999324440672
],
[
2.2917913143123165,
3.607002532315875,
9.9999993244... | [
-20339.99250185706
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.869038 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9855814594865537,
1.9855814594865537
],
[
1.9855814594865537,
0,
1.9855814594865537
],
[
1.9855814594865537,
1.9855814594865537,
... | [
-5808.422250534349
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4040181006419905,
2.4318307279068763,
9.999999292331042
],
[
1.4040181006419905,
2.4318307279068763,
9.999999292331042
],
[
... | [
-17418.08294639859
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999188247019
],
[
-1.4040179006420046,
2.431830827906869,
9.999999188247019
],
[
1.4040184006419691,
2.431830827906869,
9.999999188247019
],
[
2.... | [
-17695.72983873181
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.37045 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9385559628144025,
1.9385559628144025,
0
],
[
1.9385559628144025,
0,
2.0583220543389276
],
[
0,
1.9385559628144025,
2.05832205... | [
-15145.587642397479
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7415048059922014,
0,
9.999999292331042
],
[
1.3707524029961007,
2.473016624992278,
9.999999292331042
],
[
-1.3707524029961007... | [
-45432.50522046347
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.9871829936005767,
0.9244465764533809,
9.999999203015427
],
[
2.4887410996406656,
3.3222464067685187,
9.999999203015427
],
[
1.1596801936941867,
0.9244465764533809,
9.99999920... | [
-45449.334537693896
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.260509 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0384469557454263,
2.0384469557454263
],
[
2.0384469557454263,
0,
2.0384469557454263
],
[
2.0384469557454263,
2.0384469557454263,
... | [
-7547.364452221998
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
2.... | [
-22635.727161164054
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999287977069
],
[
4.324198693989859,
2.49657732332496,
9.999999287977069
],
[
1.4413993979966315,
2.49657732332496,
9.999999287977069
],
[
2.8827... | [
-22913.765524901093
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.436198 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0384469557454263,
2.0384469557454263
],
[
2.0384469557454263,
0,
2.0384469557454263
],
[
2.0384469557454263,
2.0384469557454263,
... | [
-7547.364452221998
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
2.... | [
-22635.727161164054
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999287977069
],
[
4.324198693989859,
2.49657732332496,
9.999999287977069
],
[
1.4413993979966315,
2.49657732332496,
9.999999287977069
],
[
2.8827... | [
-22913.941214248625
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.616627 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0384469557454263,
2.0384469557454263
],
[
2.0384469557454263,
0,
2.0384469557454263
],
[
2.0384469557454263,
2.0384469557454263,
... | [
-7547.364452221998
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
2.... | [
-22635.727161164054
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999287977069
],
[
4.324198693989859,
2.49657732332496,
9.999999287977069
],
[
1.4413993979966315,
2.49657732332496,
9.999999287977069
],
[
2.8827... | [
-22652.80265597472
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 4.931219 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0384469557454263,
2.0384469557454263
],
[
2.0384469557454263,
0,
2.0384469557454263
],
[
2.0384469557454263,
2.0384469557454263,
... | [
-7547.364452221998
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
2.... | [
-22635.727161164054
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.324199093989832,
2.496577523324946,
9.999999292331042
],
[
1.4413996979966104,
2.496577523324946,
9.999999292331042
],
[
2.88... | [
-22907.573796547378
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.370738 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4681364253376343,
2.4681364253376343,
0
],
[
2.4681364253376343,
0,
1.6758277814068616
],
[
0,
2.4681364253376343,
1.67582778... | [
-8324.137672320901
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.924750822257548,
2.8309000996659734,
9.999999292331042
],
[
2.9833312888788903,
0,
9.999999292331042
],
[
0.9414194333786643,... | [
-24969.98190145104
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.7656778281589505,
2.7161619288902883,
9.999999260679168
],
[
6.749009117037841,
2.7161619288902883,
9.999999260679168
],
[
4.707097261537615,
5.547062228556248,
9.99999926067... | [
-25246.389018100872
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.497556 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0419998554939984,
2.0419998554939984
],
[
2.0419998554939984,
0,
2.0419998554939984
],
[
2.0419998554939984,
2.0419998554939984,
... | [
-7900.31127116882
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4439118978188301,
2.500928823017018,
9.999999292331042
],
[
1.4439118978188301,
2.500928823017018,
9.999999292331042
],
[
2.... | [
-23695.3994996697
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999315117028
],
[
-1.4439118978188301,
2.500928823017018,
9.999999315117028
],
[
1.4439118978188301,
2.500928823017018,
9.999999315117028
],
[
2.... | [
-23712.35592317896
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.272125 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0419998554939984,
2.0419998554939984
],
[
2.0419998554939984,
0,
2.0419998554939984
],
[
2.0419998554939984,
2.0419998554939984,
... | [
-7900.31127116882
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4439118978188301,
2.500928823017018,
9.999999292331042
],
[
1.4439118978188301,
2.500928823017018,
9.999999292331042
],
[
2.... | [
-23695.3994996697
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999315117028
],
[
-1.4439118978188301,
2.500928823017018,
9.999999315117028
],
[
1.4439118978188301,
2.500928823017018,
9.999999315117028
],
[
2.... | [
-23973.449479674397
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 2.109834 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.359284233040767,
2.359284233040767,
0
],
[
2.359284233040767,
0,
1.6655250821359517
],
[
0,
2.359284233040767,
1.665525082135... | [
-8181.584596602081
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.8485033276533467,
2.723538207263642,
9.999999292331042
],
[
2.8879587956281063,
0,
9.999999292331042
],
[
0.9605445320252404,... | [
-24539.701408625708
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.842177850839402,
2.7190619160430463,
9.999999430217592
],
[
6.730136646467509,
2.7190619160430463,
9.999999430217592
],
[
4.80272228286465,
5.442600223306681,
9.9999994302175... | [
-24814.369429269806
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.301225 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4681352253377193,
2.4681352253377193,
0
],
[
2.4681352253377193,
0,
1.7055412793041296
],
[
0,
2.4681352253377193,
1.70554127... | [
-8900.227384718813
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999422282773
],
[
0.9695934313848779,
2.839093299086166,
9.999999422282773
],
[
3.0000937876926606,
0,
9.999999422282773
],
[
3.9696872190775383,... | [
-26696.656599988353
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
6.87846733172781,
2.7737863797697315,
9.999999422282773
],
[
7.848060763112688,
5.612879678855897,
9.999999422282773
],
[
4.847966975420027,
5.612879678855897,
9.99999942228277... | [
-26713.416692682735
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.79731 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.115225750312029,
2.115225750312029
],
[
2.115225750312029,
0,
2.115225750312029
],
[
2.115225750312029,
2.115225750312029,
... | [
-7822.329483080134
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4956904941546192,
2.5906119166704236,
9.999999292331042
],
[
1.4956904941546192,
2.5906119166704236,
9.999999292331042
],
[
... | [
-23460.204963357293
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999287322527
],
[
-1.4956903941546262,
2.590611816670431,
9.999999287322527
],
[
1.4956903941546262,
2.590611816670431,
9.999999287322527
],
[
2.... | [
-23477.46114066837
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.49294 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.115225750312029,
2.115225750312029
],
[
2.115225750312029,
0,
2.115225750312029
],
[
2.115225750312029,
2.115225750312029,
... | [
-7822.329483080134
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4956904941546192,
2.5906119166704236,
9.999999292331042
],
[
1.4956904941546192,
2.5906119166704236,
9.999999292331042
],
[
... | [
-23460.204963357293
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999287322527
],
[
-1.4956903941546262,
2.590611816670431,
9.999999287322527
],
[
1.4956903941546262,
2.590611816670431,
9.999999287322527
],
[
2.... | [
-23477.15677086345
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.842055 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.058003254361488,
2.058003254361488
],
[
2.058003254361488,
0,
2.058003254361488
],
[
2.058003254361488,
2.058003254361488,
... | [
-7839.012169455634
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4552279970180246,
2.52052892162998,
9.999999292331042
],
[
1.4552279970180246,
2.52052892162998,
9.999999292331042
],
[
2.91... | [
-23508.562613494236
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999216993453
],
[
-1.4552278970180317,
2.520528821629987,
9.999999216993453
],
[
1.4552283970179967,
2.520528821629987,
9.999999216993453
],
[
2.... | [
-23525.863535708315
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.053665 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0248600567069293,
2.0248600567069293
],
[
2.0248600567069293,
0,
2.0248600567069293
],
[
2.0248600567069293,
2.0248600567069293,
... | [
-8180.9949615606265
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4317922986764964,
2.4799370245025427,
9.999999292331042
],
[
1.4317922986764964,
2.4799370245025427,
9.999999292331042
],
[
... | [
-24533.245889307203
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999916129211
],
[
-1.4317923986764893,
2.479936824502557,
9.99999916129211
],
[
1.4317923986764893,
2.479936824502557,
9.99999916129211
],
[
2.863... | [
-24550.758421528197
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.497386 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.359284233040767,
2.359284233040767,
0
],
[
2.359284233040767,
0,
1.6655250821359517
],
[
0,
2.359284233040767,
1.665525082135... | [
-8181.584596602081
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.8485033276533467,
2.723538207263642,
9.999999292331042
],
[
2.8879587956281063,
0,
9.999999292331042
],
[
0.9605445320252404,... | [
-24539.701408625708
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.842177850839402,
2.7190619160430463,
9.999999430217592
],
[
6.730136646467509,
2.7190619160430463,
9.999999430217592
],
[
4.80272228286465,
5.442600223306681,
9.9999994302175... | [
-24816.976649238663
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.620225 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4681352253377193,
2.4681352253377193,
0
],
[
2.4681352253377193,
0,
1.7055412793041296
],
[
0,
2.4681352253377193,
1.70554127... | [
-8900.227384718813
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999422282773
],
[
0.9695934313848779,
2.839093299086166,
9.999999422282773
],
[
3.0000937876926606,
0,
9.999999422282773
],
[
3.9696872190775383,... | [
-26696.656599988353
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
6.87846733172781,
2.7737863797697315,
9.999999422282773
],
[
7.848060763112688,
5.612879678855897,
9.999999422282773
],
[
4.847966975420027,
5.612879678855897,
9.99999942228277... | [
-26713.73569268819
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.761482 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4681352253377193,
2.4681352253377193,
0
],
[
2.4681352253377193,
0,
1.7055412793041296
],
[
0,
2.4681352253377193,
1.70554127... | [
-8900.227384718813
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999422282773
],
[
0.9695934313848779,
2.839093299086166,
9.999999422282773
],
[
3.0000937876926606,
0,
9.999999422282773
],
[
3.9696872190775383,... | [
-26696.656599988353
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
6.87846733172781,
2.7737863797697315,
9.999999422282773
],
[
7.848060763112688,
5.612879678855897,
9.999999422282773
],
[
4.847966975420027,
5.612879678855897,
9.99999942228277... | [
-26974.195937149936
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.298234 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.1492702479028054,
2.1492702479028054
],
[
2.1492702479028054,
0,
2.1492702479028054
],
[
2.1492702479028054,
2.1492702479028054,
... | [
-7960.929527730859
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.5197635924510406,
2.632307713719741,
9.999999292331042
],
[
1.5197635924510406,
2.632307713719741,
9.999999292331042
],
[
3.... | [
-23879.219782034826
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999151962758
],
[
-1.5197633924510547,
2.632307813719734,
9.999999151962758
],
[
1.5197638924510197,
2.632307813719734,
9.999999151962758
],
[
3.... | [
-23895.976883653897
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.443648 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0248600567069293,
2.0248600567069293
],
[
2.0248600567069293,
0,
2.0248600567069293
],
[
2.0248600567069293,
2.0248600567069293,
... | [
-8180.9949615606265
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4317922986764964,
2.4799370245025427,
9.999999292331042
],
[
1.4317922986764964,
2.4799370245025427,
9.999999292331042
],
[
... | [
-24533.245889307203
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999916129211
],
[
-1.4317923986764893,
2.479936824502557,
9.99999916129211
],
[
1.4317923986764893,
2.479936824502557,
9.99999916129211
],
[
2.863... | [
-24812.467392041708
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.452085 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.4681352253377193,
2.4681352253377193,
0
],
[
2.4681352253377193,
0,
1.7055412793041296
],
[
0,
2.4681352253377193,
1.70554127... | [
-8900.227384718813
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999422282773
],
[
0.9695934313848779,
2.839093299086166,
9.999999422282773
],
[
3.0000937876926606,
0,
9.999999422282773
],
[
3.9696872190775383,... | [
-26696.656599988353
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
6.87846733172781,
2.7737863797697315,
9.999999422282773
],
[
7.848060763112688,
5.612879678855897,
9.999999422282773
],
[
4.847966975420027,
5.612879678855897,
9.99999942228277... | [
-26973.88653990579
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.846256 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0445569553130407,
2.0445569553130407
],
[
2.0445569553130407,
0,
2.0445569553130407
],
[
2.0445569553130407,
2.0445569553130407,
... | [
-8498.435064774942
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4457200976908693,
2.5040606227953903,
9.999999292331042
],
[
1.4457200976908693,
2.5040606227953903,
9.999999292331042
],
[
... | [
-25484.489755516708
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999914760643
],
[
-1.4457198976908834,
2.5040608227953762,
9.99999914760643
],
[
1.445720397690848,
2.5040608227953762,
9.99999914760643
],
[
2.89... | [
-25764.11386632205
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.823741 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0437293553716076,
2.0437293553716076
],
[
2.0437293553716076,
0,
2.0437293553716076
],
[
2.0437293553716076,
2.0437293553716076,
... | [
-8162.427614330428
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4451348977322822,
2.5030471228671125,
9.999999292331042
],
[
1.4451348977322822,
2.5030471228671125,
9.999999292331042
],
[
... | [
-24477.007614099646
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999204611399
],
[
-1.4451348977322822,
2.5030473228670984,
9.999999204611399
],
[
1.4451348977322822,
2.5030473228670984,
9.999999204611399
],
[
... | [
-24494.29022278027
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.301159 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9983969585796406,
1.9983969585796406
],
[
1.9983969585796406,
0,
1.9983969585796406
],
[
1.9983969585796406,
1.9983969585796406,
... | [
-8532.95745468335
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4130801000007007,
2.4475265267961333,
9.999999292331042
],
[
1.4130801000007007,
2.4475265267961333,
9.999999292331042
],
[
... | [
-25588.63395597038
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999493789616
],
[
-1.4130799000007148,
2.4475263267961473,
9.999999493789616
],
[
1.4130804000006794,
2.4475263267961473,
9.999999493789616
],
[
... | [
-25606.39398280259
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.095249 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9790401599494614,
1.9790401599494614
],
[
1.9790401599494614,
0,
1.9790401599494614
],
[
1.9790401599494614,
1.9790401599494614,
... | [
-8947.880451581783
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3993927009693155,
2.423819328473818,
9.999999292331042
],
[
1.3993927009693155,
2.423819328473818,
9.999999292331042
],
[
2.... | [
-26833.3146420515
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999359560203
],
[
-1.3993929009693016,
2.423819328473818,
9.999999359560203
],
[
1.3993924009693366,
2.423819328473818,
9.999999359560203
],
[
2.... | [
-26850.868758709315
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.231248 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9790401599494614,
1.9790401599494614
],
[
1.9790401599494614,
0,
1.9790401599494614
],
[
1.9790401599494614,
1.9790401599494614,
... | [
-8947.880451581783
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3993927009693155,
2.423819328473818,
9.999999292331042
],
[
1.3993927009693155,
2.423819328473818,
9.999999292331042
],
[
2.... | [
-26833.3146420515
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999359560203
],
[
-1.3993929009693016,
2.423819328473818,
9.999999359560203
],
[
1.3993924009693366,
2.423819328473818,
9.999999359560203
],
[
2.... | [
-27112.32374469656
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.803874 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0045658581430867,
2.0045658581430867
],
[
2.0045658581430867,
0,
2.0045658581430867
],
[
2.0045658581430867,
2.0045658581430867,
... | [
-9164.758111112149
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4174420996920156,
2.4550817262614753,
9.999999292331042
],
[
1.4174420996920156,
2.4550817262614753,
9.999999292331042
],
[
... | [
-27483.412540888312
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999372466934
],
[
-1.4174418996920297,
2.455081826261468,
9.999999372466934
],
[
1.4174423996919943,
2.455081826261468,
9.999999372466934
],
[
2.... | [
-27500.675282129403
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.037489 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0005226584292117,
2.0005226584292117
],
[
2.0005226584292117,
0,
2.0005226584292117
],
[
2.0005226584292117,
2.0005226584292117,
... | [
-8935.112308356984
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
2.... | [
-26794.889900916874
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999121834238
],
[
-1.4145828998943522,
2.4501298266119056,
9.999999121834238
],
[
1.4145833998943167,
2.4501298266119056,
9.999999121834238
],
[
... | [
-27073.70524503918
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | N2(g) + 2* -> 2N* | -4.132559 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.441337927234081,
2.441337927234081
],
[
2.441337927234081,
0,
2.441337927234081
],
[
2.441337927234081,
2.441337927234081,
... | [
-6149.530379372505
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.726286577836049,
2.990016088405828,
9.999999292331042
],
[
1.726286577836049,
2.990016088405828,
9.999999292331042
],
[
3.45... | [
-18444.559152402795
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999337521032
],
[
-1.7262863778360633,
2.9900162884058137,
9.999999337521032
],
[
1.7262868778360279,
2.9900162884058137,
9.999999337521032
],
[
... | [
-18723.40328644134
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.82673 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0445569553130407,
2.0445569553130407
],
[
2.0445569553130407,
0,
2.0445569553130407
],
[
2.0445569553130407,
2.0445569553130407,
... | [
-8498.435064774942
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4457200976908693,
2.5040606227953903,
9.999999292331042
],
[
1.4457200976908693,
2.5040606227953903,
9.999999292331042
],
[
... | [
-25484.489755516708
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999914760643
],
[
-1.4457198976908834,
2.5040608227953762,
9.99999914760643
],
[
1.445720397690848,
2.5040608227953762,
9.99999914760643
],
[
2.89... | [
-25501.775353367848
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.48862 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0445569553130407,
2.0445569553130407
],
[
2.0445569553130407,
0,
2.0445569553130407
],
[
2.0445569553130407,
2.0445569553130407,
... | [
-8498.435064774942
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4457200976908693,
2.5040606227953903,
9.999999292331042
],
[
1.4457200976908693,
2.5040606227953903,
9.999999292331042
],
[
... | [
-25484.489755516708
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999914760643
],
[
-1.4457198976908834,
2.5040608227953762,
9.99999914760643
],
[
1.445720397690848,
2.5040608227953762,
9.99999914760643
],
[
2.89... | [
-25763.756230369272
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.261292 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0437293553716076,
2.0437293553716076
],
[
2.0437293553716076,
0,
2.0437293553716076
],
[
2.0437293553716076,
2.0437293553716076,
... | [
-8162.427614330428
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4451348977322822,
2.5030471228671125,
9.999999292331042
],
[
1.4451348977322822,
2.5030471228671125,
9.999999292331042
],
[
... | [
-24477.007614099646
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999204611399
],
[
-1.4451348977322822,
2.5030473228670984,
9.999999204611399
],
[
1.4451348977322822,
2.5030473228670984,
9.999999204611399
],
[
... | [
-24494.727773669412
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.215797 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9790401599494614,
1.9790401599494614
],
[
1.9790401599494614,
0,
1.9790401599494614
],
[
1.9790401599494614,
1.9790401599494614,
... | [
-8947.880451581783
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3993927009693155,
2.423819328473818,
9.999999292331042
],
[
1.3993927009693155,
2.423819328473818,
9.999999292331042
],
[
2.... | [
-26833.3146420515
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999359560203
],
[
-1.3993929009693016,
2.423819328473818,
9.999999359560203
],
[
1.3993924009693366,
2.423819328473818,
9.999999359560203
],
[
2.... | [
-26850.98930690858
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.515593 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9790401599494614,
1.9790401599494614
],
[
1.9790401599494614,
0,
1.9790401599494614
],
[
1.9790401599494614,
1.9790401599494614,
... | [
-8947.880451581783
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3993927009693155,
2.423819328473818,
9.999999292331042
],
[
1.3993927009693155,
2.423819328473818,
9.999999292331042
],
[
2.... | [
-26833.3146420515
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999359560203
],
[
-1.3993929009693016,
2.423819328473818,
9.999999359560203
],
[
1.3993924009693366,
2.423819328473818,
9.999999359560203
],
[
2.... | [
-27112.608089508038
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.896304 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0005226584292117,
2.0005226584292117
],
[
2.0005226584292117,
0,
2.0005226584292117
],
[
2.0005226584292117,
2.0005226584292117,
... | [
-8935.112308356984
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
2.... | [
-26794.889900916874
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999121834238
],
[
-1.4145828998943522,
2.4501298266119056,
9.999999121834238
],
[
1.4145833998943167,
2.4501298266119056,
9.999999121834238
],
[
... | [
-26812.24507256217
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.014246 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0005226584292117,
2.0005226584292117
],
[
2.0005226584292117,
0,
2.0005226584292117
],
[
2.0005226584292117,
2.0005226584292117,
... | [
-8935.112308356984
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
2.... | [
-26794.889900916874
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999121834238
],
[
-1.4145828998943522,
2.4501298266119056,
9.999999121834238
],
[
1.4145833998943167,
2.4501298266119056,
9.999999121834238
],
[
... | [
-27073.682002163536
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.285289 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.2125577434241457,
2.2125577434241457,
0
],
[
2.2125577434241457,
0,
1.5696875889180741
],
[
0,
2.2125577434241457,
1.56968758... | [
-9138.071587901713
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.6210266437511667,
2.556254419101797,
9.999999292331042
],
[
2.712803908023275,
0,
9.999999292331042
],
[
0.9082226357278989,
... | [
-27403.517320804538
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.011864024531708752,
0.008375378113717448,
9.999999323322067
],
[
2.724667832554991,
0.008375378113717448,
9.999999323322067
],
[
3.632890268282904,
2.5646296972155214,
9.9999... | [
-27420.261476879845
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -1.275777 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0445569553130407,
2.0445569553130407
],
[
2.0445569553130407,
0,
2.0445569553130407
],
[
2.0445569553130407,
2.0445569553130407,
... | [
-8498.435064774942
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4457200976908693,
2.5040606227953903,
9.999999292331042
],
[
1.4457200976908693,
2.5040606227953903,
9.999999292331042
],
[
... | [
-25484.489755516708
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999914760643
],
[
-1.4457198976908834,
2.5040608227953762,
9.99999914760643
],
[
1.445720397690848,
2.5040608227953762,
9.99999914760643
],
[
2.89... | [
-25502.22439984216
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.898258 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0005226584292117,
2.0005226584292117
],
[
2.0005226584292117,
0,
2.0005226584292117
],
[
2.0005226584292117,
2.0005226584292117,
... | [
-8935.112308356984
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
2.... | [
-26794.889900916874
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999121834238
],
[
-1.4145828998943522,
2.4501298266119056,
9.999999121834238
],
[
1.4145833998943167,
2.4501298266119056,
9.999999121834238
],
[
... | [
-26812.2470267477
] | [] | [] | [] | [] |
CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.273764 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0005226584292117,
2.0005226584292117
],
[
2.0005226584292117,
0,
2.0005226584292117
],
[
2.0005226584292117,
2.0005226584292117,
... | [
-8935.112308356984
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
2.... | [
-26794.889900916874
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
11.129979212365866
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "N2"... | [
-553.5557094957734
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
1.414583099894338,
2.4501298266119056,
9.999999292331042
],
[
2.... | [
-27071.393991863846
] | [] | [] | [] | [] |
Subsets and Splits
Select Equations Starting with N
Retrieves all rows from the train dataset where the equation starts with the letter 'N', providing basic filtering with limited analytical value.
Train Data with Nitrogen Molecules
The query retrieves records where the reactant molecule contains nitrogen, providing a basic filter on chemical formulas.
Select Equations Starting with N
Retrieves the first 100 equations starting with 'N', providing a basic sample of a specific subset of the data.